Mem_Fac_Eng_OU_35_63.pdf 445 KB
Shinomiya Shigeru Graduate School of Natural Science and Technology
東辻 千枝子 Department of Electrical and Electronic Engineering
東辻 浩夫 Department of Electrical and Electronic Engineering
We present a theoretical study of Si(1-x)Ge(x) alloys based on tight-binding molecular dynamics (TBMD) calculations. First, we introduce a new set of nonorthogonal tight-binding parameters for silicon and germanium based on the previous work by Menon and Subbaswamy [Phys. Rev. B 55, 9231 (1997); J. Phys: Condens. Matter 10, 10991 (1998)]. We then apply the method to structural analyses of Si(1-x)Ge(x) alloys. The equilibrium volume and atomic structure for a given x are obtained by the TBMD method. We also calculate the bulk modulus B, elastic constants C(11), C(12) and C(44) as a function of x. The results show that the moduli vary monotonically, but nonlinearly, between the values of Si crystal and Ge crystal. The validity of the results is also discussed.
Memoirs of the Faculty of Engineering, Okayama University
Faculty of Engineering, Okayama University
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